Chemical Components in the PDB

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KCU : Summary

Code

KCU

One-letter code

X

Molecule name

4-chloro-N-(2-phenyl-1H-benzimidazol-5-yl)-1-propyl-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-N-(2-phenyl-1H-benzimidazol-5-yl)-1-propyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.7 4-chloranyl-~{N}-(2-phenyl-1~{H}-benzimidazol-5-yl)-2-propyl-pyrazole-3-carboxamide

Formula

C20 H18 Cl N5 O

Formal charge

0

Molecular weight

379.843 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnn(CCC)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1ccccc1
SMILES CACTVS 3.385 CCCn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CCCn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4
Canonical SMILES CACTVS 3.385 CCCn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4

IUPAC InChI

InChI=1S/C20H18ClN5O/c1-2-10-26-18(15(21)12-22-26)20(27)23-14-8-9-16-17(11-14)25-19(24-16)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,23,27)(H,24,25)

IUPAC InChI key

NJHNXERHVAPHPG-UHFFFAOYSA-N
KCU

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned